1,3,7,9-tetrachloro-2,8-diethylphenoxathiine

C16H12Cl4OS — CID 19906715

IUPAC1,3,7,9-tetrachloro-2,8-diethylphenoxathiine
SMILESCCc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC)c1Cl)O2
InChIInChI=1S/C16H12Cl4OS/c1-3-7-9(17)5-11-15(13(7)19)22-16-12(21-11)6-10(18)8(4-2)14(16)20/h5-6H,3-4H2,1-2H3
InChIKeyIELNUPVCGGZWCA-UHFFFAOYSA-N
MW394.15 g/mol
LogP7.68
Rot. Bonds2

About 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine

1,3,7,9-tetrachloro-2,8-diethylphenoxathiine (PubChem CID 19906715) has the molecular formula C16H12Cl4OS and a molecular weight of 394.15 g/mol. Its IUPAC name is 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine.

Molecular Properties

Compound Name1,3,7,9-tetrachloro-2,8-diethylphenoxathiine
PubChem CID19906715
Molecular FormulaC16H12Cl4OS
Molecular Weight394.15 g/mol
Exact Mass391.94
IUPAC Name1,3,7,9-tetrachloro-2,8-diethylphenoxathiine
SMILESCCc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC)c1Cl)O2
InChIInChI=1S/C16H12Cl4OS/c1-3-7-9(17)5-11-15(13(7)19)22-16-12(21-11)6-10(18)8(4-2)14(16)20/h5-6H,3-4H2,1-2H3
InChIKeyIELNUPVCGGZWCA-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.15
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
7-Chloro-2-methylphenoxathiine
CID 145925851
Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
3,7-Dichlorophenoxathiine-2,8-dicarbonitrile
CID 19906669
1,3,7,9-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906673
1,3,7,9-Tetrachloro-2,8-diphenylphenoxathiine
CID 19906716
1-(8-Acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
CID 19906729
Methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
CID 19906750
1,3,7-Trichloro-8-(methoxymethyl)phenoxathiine
CID 19906843
7-Chloro-2-ethylphenoxathiine
CID 20474398
1,3,9-Trichloro-2,7,8-trimethylphenoxathiine
CID 20823452

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine?
The IUPAC name of 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine (CID 19906715) is 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine.
What is the SMILES notation for 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine?
The canonical SMILES for 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine is CCc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC)c1Cl)O2.
What is the InChIKey of 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine?
The InChIKey is IELNUPVCGGZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4OS/c1-3-7-9(17)5-11-15(13(7)19)22-16-12(21-11)6-10(18)8(4-2)14(16)20/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine?
1,3,7,9-tetrachloro-2,8-diethylphenoxathiine has a molecular weight of 394.15 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetrachloro-2,8-diethylphenoxathiine is sourced from PubChem (CID 19906715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).